N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]naphthalene-2-carboxamide

• ChemBase ID: 659656
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1cc4c(cc1)cccc4)C2)CCC3
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C21H21N3O3/c25-19(15-8-7-13-4-1-2-5-14(13)10-15)22-16-11-18-21(27)23-9-3-6-17(23)20(26)24(18)12-16/h1-2,4-5,7-8,10,16-18H,3,6,9,11-12H2,(H,22,25)/t16-,17+,18-/m0/s1
• InChIKey: DDGWVQWZDPEZOY-KSZLIROESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]naphthalene-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]naphthalene-2-carboxamide
• Synonyms: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-2-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88021135
• LogD (pH = 7.4): 0.88021153
• Log P: 0.88021153
• Molar Refractivity: 99.5129 cm^3
• Polarizability: 39.307816 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.54
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2